Table 1. Lennard-Jones Parameters ε for the Hydroxyl Groups of HPβCD.

force field	ε(O)glucopyranose (kJ/mol)	ε(H)glucopyranose (kJ/mol)	ε(O)hydroxypropyl (kJ/mol)	ε(H)hydroxypropyl (kJ/mol)
original CHARMM36	0.804	0.192	0.636	0.192
ADD	0.450	0.120	0.450	0.120